4-chloro-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7315
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: c1c(c(cc(c1)C=O)C(F)(F)F)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H4ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
• InChIKey: NIHMMULLFBKTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Chloro-3-(trifluoromethyl)benzaldehyde; 2-Chloro-5-formylbenzotrifluoride; 4-Chloro-3-(trifluoromethyl)benzaldehyde 97%; 4-Chloro-3-(trifluoromethyl)benzaldehyde; 4-氯-3-(三氟甲基)苯甲醛; 4-氯-3-三氟甲基苯甲醛

Database IDs

• CAS Number: 34328-46-6
• EC Number: 251-940-5
• MDL Number: MFCD00040722
• Beilstein Number: 2101897
• PubChem SID: 24871781; 160970622
• PubChem CID: 118642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1676414
• LogD (pH = 7.4): 3.1676414
• Log P: 3.1676414
• Molar Refractivity: 43.4205 cm^3
• Polarizability: 15.474605 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218 °C(lit.); 54°C; 54°C/10mm; 54°C/10mm
• Density: 1.45 g/mL at 25 °C(lit.)
• Refractive Index: 1.4964; n20/D 1.504(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant; IRRITANT, AIR SENSITIVE, STORED UNDER ARGON
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(CF3)CHO

DETAILS

Sigma Aldrich - 481785

Packaging
5 g in glass bottle